Cypermethrin_zeta_CONF317_gas

Title:	Cypermethrin_zeta_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457969
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF317_gas
Cl	-2.601622	3.767627	1.207422
Cl	-3.306700	6.292940	-0.001309
O	0.757500	1.102400	0.644613
O	-0.961304	0.283209	-0.528012
O	1.301234	-4.590465	-0.910731
N	2.432522	0.163707	3.337981
C	-0.232312	2.805816	-2.316598
C	-1.519677	2.986050	-1.582502
C	-0.293958	2.566153	-0.814952
C	-0.090407	1.645840	-3.270708
C	0.540790	4.033075	-2.738445
C	-2.109311	4.325549	-1.364570
C	-0.241543	1.202187	-0.253874
C	-2.602264	4.740348	-0.205388
C	0.952625	-0.182252	1.212134
C	1.626868	-1.139913	0.256788
C	1.782900	0.031575	2.400087
C	1.129007	-2.425303	0.127447
C	2.738609	-0.735987	-0.472719
C	1.760525	-3.324599	-0.724014
C	3.340506	-1.632302	-1.340107
C	2.863676	-2.928111	-1.464900
C	0.825528	-5.305091	0.153328
C	1.461907	-5.301165	1.388692
C	-0.299118	-6.087914	-0.058845
C	0.955632	-6.084089	2.414328
C	-0.786939	-6.875273	0.972749
C	-0.167785	-6.873124	2.213651
H	-2.247519	2.190525	-1.724196
H	0.194951	3.321095	-0.209829
H	0.949010	1.318860	-3.332637
H	-0.399325	1.953325	-4.271158
H	-0.693621	0.786551	-2.987934
H	1.601206	3.799967	-2.843132
H	0.451850	4.850857	-2.022809
H	0.187448	4.397501	-3.705154
H	-2.174226	5.004742	-2.206639
H	-0.001252	-0.607304	1.542664
H	0.246651	-2.725494	0.679287
H	3.132587	0.266351	-0.366563
H	4.203966	-1.326523	-1.915471
H	3.339565	-3.634074	-2.132429
H	2.346201	-4.698246	1.550980
H	-0.780313	-6.079632	-1.027864
H	1.451611	-6.079751	3.375889
H	-1.662640	-7.487869	0.804442
H	-0.554519	-7.484472	3.017500

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.715290
Cl2	C14	1.717096
O3	C15	1.417916
O3	C13	1.347339
O4	C13	1.199053
O5	C20	1.359496
O5	C23	1.367190
N6	C17	1.148526
C7	C8	1.492880
C7	C9	1.521900
C7	C10	1.508644
C7	C11	1.510565
C8	C12	1.479669
C8	H29	1.087516
C8	C9	1.505933
C9	H30	1.084040
C9	C13	1.475791
C10	H32	1.091273
C10	H33	1.087293
C10	H31	1.091393
C11	H35	1.090327
C11	H34	1.090771
C11	H36	1.091871
C12	C14	1.326184
C12	H37	1.083788
C15	C16	1.511425
C15	C17	1.465029
C15	H38	1.095354
C16	C19	1.389714
C16	C18	1.384493
C18	H39	1.083141
C18	C20	1.390156
C19	H40	1.082206
C19	C21	1.384927
C20	C22	1.386743
C21	H41	1.081715
C21	C22	1.386384
C22	H42	1.081873
C23	C24	1.389647
C23	C25	1.386599
C24	H43	1.082508
C24	C26	1.386078
C25	C27	1.386394
C25	H44	1.081950
C26	H45	1.081949
C26	C28	1.387412
C27	H46	1.081875
C27	C28	1.386793
C28	H47	1.081426

Total SCF energy

	Value	Units
Total Energy	-2050.65906576	Eh
Nuclear Repulsion	2728.24783020	Eh
Electronic Energy	-4778.90689597	Eh
One Electron Energy	-8231.90080332	Eh
Two Electron Energy	3452.99390735	Eh
Potential Energy	-4095.19827414	Eh
Kinetic Energy	2044.53920837	Eh
Virial Ratio	2.00299327
Dispersion correction	-0.024463968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.26564	-17.34616	-0.08052
y	-25.04143	24.95167	-0.08976
z	-18.04065	16.49304	-1.54761
μ [Debye]			3.94563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65906576	Eh
Final Single Point Energy	-2050.68352973
Nuclear Repulsion	2728.2478302	Eh
Dispersion correction	-0.024463968	Eh

Report data

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